Pyrolysis of propane for CVI of pyrocarbon: Part I. Experimental and modeling study of the formation of toluene and aliphatic species

Abstract

This work describes an experimental and modeling study of the pyrolysis of propane. The pyrolysis was carried out in a perfectly stirred reactor and in a wide range of temperature (1173–1298 K) and residence time (0.5–3 s). During the pyrolysis, 29 products (hydrogen, hydrocarbons from methane up to pyrene) were analysed by gas-chromatography (GC). A detailed kinetic mechanism for the pyrolysis of propane is proposed, in order to reproduce the experimental gas phase species. This mechanism allows the reproduction of the formation of all the major products, identified experimentally, up to toluene. Validation of the mechanism has been performed by simulations and comparisons with experimental data. The agreement obtained is quite satisfactory considering the wide range of temperature and residence time studied. Main reaction paths have been determined by flux and sensitivity analyses, both for the reactant and for the important products like acetylene or propyne. The significant roles of radicals such as propargyl (C 3H 3) or cyclopentadienyl (C 5H 5) are discussed.